Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Bond by Any Other Name

(2010) Gautam R. Desiraju   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte et al.   Journal of Chemical Theory and Computation

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

(2009) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges

(2008) Isabella Hyla-Kryspin et al.   CHEMICAL PHYSICS

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

(2008) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A